Chem
J-GLOBAL ID：200907020192342067   Nikkaji number：J391.791F

Neuromedin B

ノイロメジンB
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C52H73N15O12S
Molecular formula furigana： C52-H73-N15-O12-S
Molecular weight： 1132.310
InChI： InChI=1S/C52H73N15O12S/c1-27(2)17-36(64-51(78)40(21-41(54)69)61-42(70)22-53)48(75)66-38(19-31-23-57-34-14-10-9-13-33(31)34)47(74)60-28(3)46(73)67-44(29(4)68)52(79)58-25-43(71)62-39(20-32-24-56-26-59-32)50(77)65-37(18-30-11-7-6-8-12-30)49(76)63-35(45(55)72)15-16-80-5/h6-14,23-24,26-29,35-40,44,57,68H,15-22,25,53H2,1-5H3,(H2,54,69)(H2,55,72)(H,56,59)(H,58,79)(H,60,74)(H,61,70)(H,62,71)(H,63,76)(H,64,78)(H,65,77)(H,66,75)(H,67,73)/t28-,29+,35-,36-,37-,38-,39-,40-,44-/m0/s1
InChI key： YPFNACALNKVZNK-MFNIMNRCSA-N
SMILES： CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)CN)[C@@H](C)O)C(=O)N
Systematic name  (3)：
  • Gly-L-Asn-L-Leu-L-Trp-L-Ala-L-Thr-Gly-L-His-L-Phe-L-Met-NH2
  • (2S)-2-(2-アミノアセトアミド)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-カルバモイル-3-(メチルスルファニル)プロピル]カルバモイル}-2-フェニルエチル]カルバモイル}-2-(1H-イミダゾール-4-イル)エチル]カルバモイル}メチル)カルバモイル]-2-ヒドロキシプロピル]カルバモイル}エチル]カルバモイル}-2-(1H-インドール-3-イル)エチル]カルバモイル}-3-メチルブチル]ブタンジアミド
  • (2S)-2-(2-aminoacetamido)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-3-methylbutyl]butanediamide
Other name (2)：
  • ノイロメジンB
  • Neuromedin B
CAS registry number： 87096-84-2
KEGG COMPOUND： C15865
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